Potential energy surfaces of ozone in the ground state
Shao Ju-Xiang(邵菊香)a) b) † , Zhu Zheng-He(朱正和)b), Huang Duo-Hui(黄多辉)a) Wang Jun(王君)b), Cheng Xin-Lu(程新路)b), and Yang Xiang-Dong(杨向东)b)
a Department of Physics and Electronic Information, Laboratory of Computational Physics, Yibin University, Yibin 644007, China; b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
Abstract Equilibrium parameters of ozone, such as equilibrium geometry structure parameters, force constants and dissociation energy are presented by CBS-Q ab initio calculations. The calculated equilibrium geometry structure parameters and energy are in agreement with the corresponding experimental values. The potential energy function of ozone with a C$_{\rm 2v}$ symmetry in the ground state is described by the simplified Sorbie--Murrell many-body expansion potential function according to the ozone molecule symmetry. The contour of bond stretching vibration potential of an O$_{3}$ in the ground state, with a bond angle ($\theta )$ fixed, and the contour of O$_{3}$ potential for O rotating around O$_{1}$--O ($R_{1})$, with O$_{1}$--O bond length taken as the one at equilibrium, are plotted. Moreover, the potentials are analysed.
Received: 08 October 2006
Revised: 14 March 2007
Accepted manuscript online:
PACS:
31.50.Bc
(Potential energy surfaces for ground electronic states)
(Rotation, vibration, and vibration-rotation constants)
Fund: Project supported by the National Natural Science
Foundation of China (Grant Nos~10376021 and 10676025), and the Scientific
Research Fund of Sichuan Provincial Education Department, China (Grant
No~2006A131).
Cite this article:
Shao Ju-Xiang(邵菊香), Zhu Zheng-He(朱正和), Huang Duo-Hui(黄多辉) Wang Jun(王君), Cheng Xin-Lu(程新路), and Yang Xiang-Dong(杨向东) Potential energy surfaces of ozone in the ground state 2007 Chinese Physics 16 2650
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